#METABOLOMICS WORKBENCH jiangky123_20250210_180843 DATATRACK_ID:5614 STUDY_ID:ST003740 ANALYSIS_ID:AN006141 PROJECT_ID:PR002326 VERSION 1 CREATED_ON February 19, 2025, 10:20 pm #PROJECT PR:PROJECT_TITLE Distinct metabolic signatures in non-small cell lung cancer subtype: PR:PROJECT_TITLE metabolomics and lipidomics for accurate differentiation of adenocarcinoma and PR:PROJECT_TITLE squamous cell carcinoma PR:PROJECT_TYPE Discovery of Lung Cancer Biomarkers PR:PROJECT_SUMMARY The lack of rapid differentiating biomarkers for adenocarcinoma (LUAD) and PR:PROJECT_SUMMARY squamous cell carcinoma (LUSC) hampers non-small cell lung cancer (NSCLC) PR:PROJECT_SUMMARY treatment. To identify distinct biomarkers capable of distinguishing these two PR:PROJECT_SUMMARY subtypes, we conducted non-targeted metabolomics and targeted MS analysis using PR:PROJECT_SUMMARY LC-MS on the LUAD and LUSC patients, as well as a healthy control group. PR:PROJECT_SUMMARY Compared to the controls, 29 and 30 differential metabolites were identified in PR:PROJECT_SUMMARY LUAD and LUSC patients respectively, mainly amino acids, phospholipids, and PR:PROJECT_SUMMARY purines. Targeted MS analysis was performed on the validation cohort and machine PR:PROJECT_SUMMARY learning was used to screen differential metabolites as biomarker panels. PR:PROJECT_SUMMARY Specifically, N-acetylneuraminate, glutamine, indole-lactic acid, orotic acid, PR:PROJECT_SUMMARY and pyruvate were identified as a biomarker panel to distinguish the LUAD from PR:PROJECT_SUMMARY controls (AUC=0.965). Moreover, combining N-acetylneuraminate, aspartate, orotic PR:PROJECT_SUMMARY acid, lysine, and N2,N2-dimethylguanosine as a good biomarker panel for PR:PROJECT_SUMMARY discriminating the LUSC patients from healthy volunteers (AUC=0.943). Lipid PR:PROJECT_SUMMARY profile showed that 7 PEs, 1 LPI, 1 PA, and 1 PS were identified as potential PR:PROJECT_SUMMARY biomarkers for diagnosing LUAD with AUC value of 1.00, and 8 SMs, 1 PE, and 1 PS PR:PROJECT_SUMMARY were identified for distinguish LUSC with AUC value of 1.00. Notably, the PR:PROJECT_SUMMARY biomarkers panel compose of SM (24:1), PE (16:0e/18:1), LPE (17:0), and PE PR:PROJECT_SUMMARY (14:0/18:2) also could discriminate the LUAD and LUSC patients with AUC value of PR:PROJECT_SUMMARY 0.948. Overall, LUAD and LUSC demonstrate distinct metabolic and lipidic PR:PROJECT_SUMMARY profiles. The identified biomarkers can rapidly discriminate LUAD and LUSC PR:PROJECT_SUMMARY patients from healthy volunteers and differentiate NSCLC subtypes, aiding in PR:PROJECT_SUMMARY clinical diagnosis and treatment decisions. PR:INSTITUTE Wenzhou Medical University PR:DEPARTMENT School of Pharmaceutical Sciences PR:LABORATORY NMR Laboratory PR:LAST_NAME jiang PR:FIRST_NAME kaiyuan PR:ADDRESS Wenzhou Medical University, Ouhai District, Wenzhou City, Zhejiang Province, PR:ADDRESS China PR:EMAIL jiangkyxf@163.com PR:PHONE +86 18621086505 #STUDY ST:STUDY_TITLE Distinct metabolic signatures in non-small cell lung cancer subtype: ST:STUDY_TITLE metabolomics and lipidomics for accurate differentiation of adenocarcinoma and ST:STUDY_TITLE squamous cell carcinoma ST:STUDY_SUMMARY The lack of rapid differentiating biomarkers for adenocarcinoma (LUAD) and ST:STUDY_SUMMARY squamous cell carcinoma (LUSC) hampers non-small cell lung cancer (NSCLC) ST:STUDY_SUMMARY treatment. To identify distinct biomarkers capable of distinguishing these two ST:STUDY_SUMMARY subtypes, we conducted non-targeted metabolomics and targeted MS analysis using ST:STUDY_SUMMARY LC-MS on the LUAD and LUSC patients, as well as a healthy control group. ST:STUDY_SUMMARY Compared to the controls, 29 and 30 differential metabolites were identified in ST:STUDY_SUMMARY LUAD and LUSC patients respectively, mainly amino acids, phospholipids, and ST:STUDY_SUMMARY purines. Targeted MS analysis was performed on the validation cohort and machine ST:STUDY_SUMMARY learning was used to screen differential metabolites as biomarker panels. ST:STUDY_SUMMARY Specifically, N-acetylneuraminate, glutamine, indole-lactic acid, orotic acid, ST:STUDY_SUMMARY and pyruvate were identified as a biomarker panel to distinguish the LUAD from ST:STUDY_SUMMARY controls (AUC=0.965). Moreover, combining N-acetylneuraminate, aspartate, orotic ST:STUDY_SUMMARY acid, lysine, and N2,N2-dimethylguanosine as a good biomarker panel for ST:STUDY_SUMMARY discriminating the LUSC patients from healthy volunteers (AUC=0.943). Lipid ST:STUDY_SUMMARY profile showed that 7 PEs, 1 LPI, 1 PA, and 1 PS were identified as potential ST:STUDY_SUMMARY biomarkers for diagnosing LUAD with AUC value of 1.00, and 8 SMs, 1 PE, and 1 PS ST:STUDY_SUMMARY were identified for distinguish LUSC with AUC value of 1.00. Notably, the ST:STUDY_SUMMARY biomarkers panel compose of SM (24:1), PE (16:0e/18:1), LPE (17:0), and PE ST:STUDY_SUMMARY (14:0/18:2) also could discriminate the LUAD and LUSC patients with AUC value of ST:STUDY_SUMMARY 0.948. Overall, LUAD and LUSC demonstrate distinct metabolic and lipidic ST:STUDY_SUMMARY profiles. The identified biomarkers can rapidly discriminate LUAD and LUSC ST:STUDY_SUMMARY patients from healthy volunteers and differentiate NSCLC subtypes, aiding in ST:STUDY_SUMMARY clinical diagnosis and treatment decisions. ST:INSTITUTE Wenzhou Medical University ST:LAST_NAME jiang ST:FIRST_NAME kaiyuan ST:ADDRESS Wenzhou Medical University, Ouhai District, Wenzhou City, Zhejiang Province, ST:ADDRESS China ST:EMAIL jiangkyxf@163.com ST:PHONE +86 18621086505 ST:NUM_GROUPS 3 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 2 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=2.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-2.mzXML SUBJECT_SAMPLE_FACTORS - 8 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=8.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-8.mzXML SUBJECT_SAMPLE_FACTORS - 9 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=9.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-9.mzXML SUBJECT_SAMPLE_FACTORS - 10 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=10.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-10.mzXML SUBJECT_SAMPLE_FACTORS - 12 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=12.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-12.mzXML SUBJECT_SAMPLE_FACTORS - 13 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=13.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-13.mzXML SUBJECT_SAMPLE_FACTORS - 19 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=19.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-19.mzXML SUBJECT_SAMPLE_FACTORS - 21 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=21.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-21.mzXML SUBJECT_SAMPLE_FACTORS - 23 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=23.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-23.mzXML SUBJECT_SAMPLE_FACTORS - 25 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=25.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-25.mzXML SUBJECT_SAMPLE_FACTORS - 27 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=27.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-27.mzXML SUBJECT_SAMPLE_FACTORS - 28 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=28.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-28.mzXML SUBJECT_SAMPLE_FACTORS - 36 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=36.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-36.mzXML SUBJECT_SAMPLE_FACTORS - 38 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=38.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-38.mzXML SUBJECT_SAMPLE_FACTORS - 41 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=41.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-41.mzXML SUBJECT_SAMPLE_FACTORS - 45 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=45.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-45.mzXML SUBJECT_SAMPLE_FACTORS - 49 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=49.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-49.mzXML SUBJECT_SAMPLE_FACTORS - 51 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=51.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-51.mzXML SUBJECT_SAMPLE_FACTORS - 53 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=53.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-53.mzXML SUBJECT_SAMPLE_FACTORS - 55 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=55.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-55.mzXML SUBJECT_SAMPLE_FACTORS - 56 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=56.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-56.mzXML SUBJECT_SAMPLE_FACTORS - 57 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=57.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-57.mzXML SUBJECT_SAMPLE_FACTORS - 58 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=58.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-58.mzXML SUBJECT_SAMPLE_FACTORS - 61 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=61.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-61.mzXML SUBJECT_SAMPLE_FACTORS - 64 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=64.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-64.mzXML SUBJECT_SAMPLE_FACTORS - 66 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=66.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-66.mzXML SUBJECT_SAMPLE_FACTORS - 67 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=67.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-67.mzXML SUBJECT_SAMPLE_FACTORS - 68 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=68.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-68.mzXML SUBJECT_SAMPLE_FACTORS - 70 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=70.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-70.mzXML SUBJECT_SAMPLE_FACTORS - 72 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=72.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-72.mzXML SUBJECT_SAMPLE_FACTORS - 74 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=74.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-74.mzXML SUBJECT_SAMPLE_FACTORS - 80 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=80.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-80.mzXML SUBJECT_SAMPLE_FACTORS - 81 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=81.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-81.mzXML SUBJECT_SAMPLE_FACTORS - 84 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=84.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-84.mzXML SUBJECT_SAMPLE_FACTORS - 87 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=87.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-87.mzXML SUBJECT_SAMPLE_FACTORS - 88 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=88.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-88.mzXML SUBJECT_SAMPLE_FACTORS - 91 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=91.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-91.mzXML SUBJECT_SAMPLE_FACTORS - 93 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=93.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-93.mzXML SUBJECT_SAMPLE_FACTORS - 95 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=95.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-95.mzXML SUBJECT_SAMPLE_FACTORS - 96 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=96.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-96.mzXML SUBJECT_SAMPLE_FACTORS - 97 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=97.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-97.mzXML SUBJECT_SAMPLE_FACTORS - 99 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=99.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-99.mzXML SUBJECT_SAMPLE_FACTORS - 104 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=104.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-104.mzXML SUBJECT_SAMPLE_FACTORS - 106 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=106.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-106.mzXML SUBJECT_SAMPLE_FACTORS - 109 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=109.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-109.mzXML SUBJECT_SAMPLE_FACTORS - 114 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=114.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-114.mzXML SUBJECT_SAMPLE_FACTORS - 119 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=119.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-119.mzXML SUBJECT_SAMPLE_FACTORS - 121 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=121.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-121.mzXML SUBJECT_SAMPLE_FACTORS - 128 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=128.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-128.mzXML SUBJECT_SAMPLE_FACTORS - 133 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=133.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-133.mzXML SUBJECT_SAMPLE_FACTORS - 144 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=144.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-144.mzXML SUBJECT_SAMPLE_FACTORS - 152 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=152.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-152.mzXML SUBJECT_SAMPLE_FACTORS - 154 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=154.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-154.mzXML SUBJECT_SAMPLE_FACTORS - 161 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=161.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-161.mzXML SUBJECT_SAMPLE_FACTORS - 162 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=162.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-162.mzXML SUBJECT_SAMPLE_FACTORS - 163 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=163.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-163.mzXML SUBJECT_SAMPLE_FACTORS - 164 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=164.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-164.mzXML SUBJECT_SAMPLE_FACTORS - 166 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=166.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-166.mzXML SUBJECT_SAMPLE_FACTORS - 168 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=168.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-168.mzXML SUBJECT_SAMPLE_FACTORS - 171 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=171.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-171.mzXML SUBJECT_SAMPLE_FACTORS - 173 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=173.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-173.mzXML SUBJECT_SAMPLE_FACTORS - 175 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=175.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-175.mzXML SUBJECT_SAMPLE_FACTORS - 176 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=176.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-176.mzXML SUBJECT_SAMPLE_FACTORS - 179 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=179.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-179.mzXML SUBJECT_SAMPLE_FACTORS - 180 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=180.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-180.mzXML SUBJECT_SAMPLE_FACTORS - 181 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=181.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-181.mzXML SUBJECT_SAMPLE_FACTORS - 182 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=182.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-182.mzXML SUBJECT_SAMPLE_FACTORS - 184 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=184.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-184.mzXML SUBJECT_SAMPLE_FACTORS - 187 Sample source:plasma | Sample_type:LUAD RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=187.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-187.mzXML SUBJECT_SAMPLE_FACTORS - 188 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=188.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-188.mzXML SUBJECT_SAMPLE_FACTORS - 189 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=189.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-189.mzXML SUBJECT_SAMPLE_FACTORS - 190 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=190.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-190.mzXML SUBJECT_SAMPLE_FACTORS - 191 Sample source:plasma | Sample_type:LUSC RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=191.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-191.mzXML SUBJECT_SAMPLE_FACTORS - h1 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h1.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h1.mzXML SUBJECT_SAMPLE_FACTORS - h2 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h2.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h2.mzXML SUBJECT_SAMPLE_FACTORS - h3 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h3.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h3.mzXML SUBJECT_SAMPLE_FACTORS - h4 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h4.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h4.mzXML SUBJECT_SAMPLE_FACTORS - h5 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h5.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h5.mzXML SUBJECT_SAMPLE_FACTORS - h6 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h6.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h6.mzXML SUBJECT_SAMPLE_FACTORS - h7 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h7.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h7.mzXML SUBJECT_SAMPLE_FACTORS - h8 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h8.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h8.mzXML SUBJECT_SAMPLE_FACTORS - h9 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h9.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h9.mzXML SUBJECT_SAMPLE_FACTORS - h10 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h10.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h10.mzXML SUBJECT_SAMPLE_FACTORS - h11 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h11.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h11.mzXML SUBJECT_SAMPLE_FACTORS - h12 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h12.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h12.mzXML SUBJECT_SAMPLE_FACTORS - h13 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h13.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h13.mzXML SUBJECT_SAMPLE_FACTORS - h14 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h14.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h14.mzXML SUBJECT_SAMPLE_FACTORS - h15 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h15.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h15.mzXML SUBJECT_SAMPLE_FACTORS - h16 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h16.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h16.mzXML SUBJECT_SAMPLE_FACTORS - h17 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h17.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h17.mzXML SUBJECT_SAMPLE_FACTORS - h18 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h18.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h18.mzXML SUBJECT_SAMPLE_FACTORS - h19 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h19.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h19.mzXML SUBJECT_SAMPLE_FACTORS - h20 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h20.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h20.mzXML SUBJECT_SAMPLE_FACTORS - h21 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h21.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h21.mzXML SUBJECT_SAMPLE_FACTORS - h22 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h22.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h22.mzXML SUBJECT_SAMPLE_FACTORS - h23 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h23.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h23.mzXML SUBJECT_SAMPLE_FACTORS - h24 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h24.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h24.mzXML SUBJECT_SAMPLE_FACTORS - h25 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h25.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h25.mzXML SUBJECT_SAMPLE_FACTORS - h26 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h26.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h26.mzXML SUBJECT_SAMPLE_FACTORS - h27 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h27.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h27.mzXML SUBJECT_SAMPLE_FACTORS - h28 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h28.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h28.mzXML SUBJECT_SAMPLE_FACTORS - h29 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h29.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h29.mzXML SUBJECT_SAMPLE_FACTORS - h31 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h31.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h31.mzXML SUBJECT_SAMPLE_FACTORS - h33 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=h33.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-h33.mzXML SUBJECT_SAMPLE_FACTORS - QC-5 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-5.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-5.mzXML SUBJECT_SAMPLE_FACTORS - QC-6 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-6.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-6.mzXML SUBJECT_SAMPLE_FACTORS - QC-7 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-7.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-7.mzXML SUBJECT_SAMPLE_FACTORS - QC-8 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-8.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-8.mzXML SUBJECT_SAMPLE_FACTORS - QC-9 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-9.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-9.mzXML SUBJECT_SAMPLE_FACTORS - QC-10 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-10.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-10.mzXML SUBJECT_SAMPLE_FACTORS - QC-11 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-11.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-11.mzXML SUBJECT_SAMPLE_FACTORS - QC-12 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-12.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-12.mzXML SUBJECT_SAMPLE_FACTORS - QC-13 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-13.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-13.mzXML SUBJECT_SAMPLE_FACTORS - QC-14 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-14.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-14.mzXML SUBJECT_SAMPLE_FACTORS - QC-15 Sample source:plasma | Sample_type:Control RAW_FILE_NAME(Positive_mzXML_FILE_NAME)=QC-15.mzXML; RAW_FILE_NAME(Negative_mzXML_FILE_NAME)=neg-QC-15.mzXML #COLLECTION CO:COLLECTION_SUMMARY All NSCLC patients and healthy volunteers were maintained in an overnight CO:COLLECTION_SUMMARY fasting state. The following morning, plasma samples were collected and stored CO:COLLECTION_SUMMARY at -80°C until metabolomics analysis. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80°C #TREATMENT TR:TREATMENT_SUMMARY No treatment. This is an observational study. A total 73 patients with NSCLC and TR:TREATMENT_SUMMARY 31 healthy volunteers (Controls) were recruited in this study. The NSCLC TR:TREATMENT_SUMMARY patients were classified based on histopathological examination of surgical TR:TREATMENT_SUMMARY specimens, with 31 cases identified as adenocarcinomas (LUAD) and 42 cases as TR:TREATMENT_SUMMARY squamous cell carcinomas (LUSC). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY A total of 200 μL of plasma sample was added to a 1.5 mL Eppendorf tube and SP:SAMPLEPREP_SUMMARY mixed with 300 μL acetonitrile (ACN)/methanol (MeOH) (1:1, v:v) solution SP:SAMPLEPREP_SUMMARY containing L-2-chlorolphenylalanine (internal standard) at a concentration of SP:SAMPLEPREP_SUMMARY 500 ng/mL. The mixture was vortexed for 1 min and then centrifuged for 15 min at SP:SAMPLEPREP_SUMMARY 15000 g at 4 °C. The supernatant was transferred to a new tube and dried under SP:SAMPLEPREP_SUMMARY a stream N2 gas. Subsequently, the dried compounds were reconstituted in 100 μL SP:SAMPLEPREP_SUMMARY of ACN/water (1: 1, v:v) and prepared for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The mobile phase conditions were as follows: (A) 5 mM ammonium acetate and 0.1% CH:CHROMATOGRAPHY_SUMMARY formic acid in the water, (B) acetonitrile at a flow rate of 0.4 mL/min. The CH:CHROMATOGRAPHY_SUMMARY gradient elution analysis was as follows: 0-0.5 min，98% B；0.5-13 CH:CHROMATOGRAPHY_SUMMARY min，98-40% B；13-13.1 min，40-98% B；13.1-18 min，98-98% B. The column CH:CHROMATOGRAPHY_SUMMARY temperature was controlled at 40°C. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters XBridge Amide (100 x 4.6mm,3.5um) CH:SOLVENT_A 100% water; 5mM ammonium acetate; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0-0.5 min，98% B；0.5-13 min，98-40% B；13-13.1 min，40-98% B；13.1-18 CH:FLOW_GRADIENT min，98-98% B CH:FLOW_RATE 0.4mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6600 TripleTOF MS:INSTRUMENT_TYPE Triple TOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS acquisition Comments: m/z range: 60-600；temperatures: 550℃；voltages: MS:MS_COMMENTS ESI- -4500V;scan rates: 0.15 ms. Data processing Comments: After data MS:MS_COMMENTS acquisition, raw data were converted to mzXML format and subjected to data MS:MS_COMMENTS preprocessing including peak alignment and peak picking using the XC-MS software MS:MS_COMMENTS (XC-MS plus, CA, USA). The main parameters were set as follows: peakwidth = 50, MS:MS_COMMENTS Bw = 0.1, Mzwid = 0.1, Minfrac = 80%. Then, three-dimensional raw datasets MS:MS_COMMENTS including their m/z, retention time (RT) and peak intensity were exported into MS:MS_COMMENTS Microsoft Excel 2020 (Microsoft Corp., Redmond, WA). Software/procedures used MS:MS_COMMENTS for feature assignments：In this study, peaks with intensity below 500 were MS:MS_COMMENTS excluded from further analysis. The coefficient of variation (CV, standard MS:MS_COMMENTS deviation/average intensity 100%) was calculated to indicate data MS:MS_COMMENTS reproducibility by Microsoft Excel 2020, and peaks with CV% >30% were defined as MS:MS_COMMENTS high variability peaks. Therefore, peaks with intensity > 2000 and CV% <30% in MS:MS_COMMENTS positive mode and with intensity > 1000 and CV% <30% in negative mode were MS:MS_COMMENTS selected as reliable peaks for further analysis. MS:MS_RESULTS_FILE ST003740_AN006141_Results.txt UNITS:peak area Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples 2 10 13 19 23 28 41 53 55 58 67 68 70 72 74 81 84 87 93 96 97 104 106 121 152 163 171 176 179 180 181 187 8 9 12 21 25 27 36 38 45 49 51 56 57 61 64 66 80 88 91 95 99 109 114 119 128 133 144 154 161 162 164 166 168 173 175 182 184 188 189 190 191 h1 h2 h3 h4 h5 h6 h7 h8 h9 h10 h11 h12 h13 h14 h15 h16 h17 h18 h19 h20 h21 h22 h23 h24 h25 h26 h27 h28 h29 h31 h33 Factors Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUAD Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:LUSC Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control Sample source:plasma | Sample_type:Control aspartate 8531.4708 8828.51405 6189.83175 12715.69175 9032.2514 9295.909517 9385.463217 11025.80022 10633.38113 20404.2178 10208.24775 8772.253017 9089.883917 9913.80275 14493.58937 11110.41548 7944.907783 9839.31465 9209.82275 10037.74473 10309.18703 10998.64423 13515.93668 11605.76173 9057.3366 5617.915533 7782.410467 10004.28042 7852.0651 8174.42705 17354.45643 7357.78345 7597.621333 7637.234883 7154.875267 5720.456667 8394.7056 12259.47007 8648.172667 8758.145567 10266.71458 8954.6048 10689.37248 6713.946117 12144.23453 8639.855983 10148.35738 10362.87823 8932.321217 7336.526167 12118.62172 9865.386833 14355.42257 19447.00652 13301.63663 19837.45013 18272.80055 17028.69105 13082.88348 10144.59213 10605.53468 8704.805283 7668.77585 12130.57237 10552.87318 7428.893583 8807.13405 8076.128067 7356.379133 7171.7002 10005.4814 7929.06125 8538.2715 16328.32143 12870.22193 13728.83423 16887.06028 14969.03225 13098.91958 13850.16602 12987.2811 13918.76893 16609.9311 16353.17995 16066.39235 12235.80718 16314.44672 14153.33678 12381.63872 17744.34703 17525.97113 14591.36058 18566.72262 15724.13337 20891.5458 17794.34565 20693.76425 15501.2366 13023.55987 12584.03545 12726.37432 15127.71853 16916.79167 11225.0883 LysoPE(0:0/20:3(5Z,8Z,11Z)) 21977.0764 13240.47425 12603.47355 13377.30033 10327.56242 14359.50792 18920.48835 24754.03705 11739.60285 16888.8811 11015.42485 18688.75328 16522.17663 14382.07755 11279.77978 19649.34792 16284.79268 8945.724283 10274.2984 15651.03132 9413.592883 10834.51493 18816.38397 15606.86967 17090.88325 8157.583317 15001.05187 17032.4173 8690.050083 21549.09198 20491.94378 18736.8095 10697.66083 12210.89435 6641.279017 7133.773133 10604.23648 16019.31538 17570.62683 12219.33802 14510.37888 21433.496 11081.66427 18291.21095 18180.83902 21909.06862 10236.15963 13340.72007 12063.31088 17952.41242 21568.00785 9843.042183 19330.10767 19029.99478 20896.11907 18636.3884 22752.24172 16846.03332 17969.80398 5885.431867 17634.26218 22540.39088 5595.681883 22504.16773 21953.7782 21625.05132 22100.94332 21775.29697 21533.45898 19860.77577 25968.51128 20151.8228 14921.43528 27349.6558 30171.86893 15616.76145 25906.31032 34937.42862 35723.59787 26238.66293 20084.1387 17003.74547 25372.96282 22449.80878 17010.84738 44472.50703 19848.06603 19317.83843 33358.11722 25948.34305 33971.57473 18096.5607 28210.24958 20782.87673 14625.85605 20131.95372 22897.04457 31523.28918 19609.76213 23068.48483 27663.91298 28394.34765 26416.35973 25003.32218 7-Methylguanine 5282.236233 7867.767783 8868.596117 6311.277167 8005.623867 8683.51 6928.786333 4627.382733 4474.295317 5046.382467 8606.882833 8307.659233 6860.37615 7478.956917 7542.220883 7676.0822 8318.548967 7325.070467 8057.6473 6718.846333 6723.725233 7808.541167 6429.149667 6601.087567 4617.834983 8106.34485 5054.82485 4438.05255 4507.590083 4556.778433 5016.492783 5915.2803 8338.577683 8634.533117 8307.4568 8046.538783 8228.468533 5375.939483 7403.006233 7016.131267 6312.894017 5309.141533 4524.103917 6207.590267 4665.591733 7112.723083 8543.440383 8304.815167 7959.156017 5457.593967 6892.37905 7019.247017 7673.735233 5691.971983 5854.354433 5560.293367 4598.834133 6358.787083 6992.771 6220.854933 5672.712717 6310.644583 7770.880733 4421.26555 5618.51695 4991.981167 4806.741533 4365.72655 4930.382267 5466.9776 4373.200033 6307.71405 5217.871983 4542.2603 5942.225233 4939.794017 4588.723267 4610.596933 4884.099417 4603.8978 4923.6329 5129.843683 4382.146017 5382.48755 4970.54575 5449.949317 4645.209333 4351.5801 5389.08215 4586.205733 4212.6383 4038.685717 4223.823117 4819.128917 5262.973683 4633.1092 4966.7025 4640.342683 4425.41385 4121.441083 4320.234033 4170.19775 4008.805217 4221.938683 LysoPC(16:1(9Z)/0:0) 11433.6125 6698.3032 6519.161033 7055.845983 7526.603167 9143.945767 11079.42353 13916.3844 7809.601333 14518.03302 7584.89415 9206.27785 9102.630833 9941.917217 7431.024367 9456.286083 10128.81665 5573.47815 6975.5422 6830.780833 7336.202483 7637.37745 10701.86222 9300.6395 11447.4661 6467.767717 11075.60338 13525.55075 8497.8889 11705.74358 14530.02113 12579.27108 7526.992567 6478.727967 5672.882917 5917.550283 9607.620467 9449.875 10259.43488 7480.70965 8153.03865 12766.00717 6256.441467 17009.23037 9912.550967 10135.22945 8075.75185 6792.386 8682.791433 11332.21565 11781.57827 9037.225017 10148.95758 9093.250767 12929.38825 9326.6538 12921.32563 11933.66145 9253.428 5341.37755 12878.2376 12797.77308 5258.259367 10873.37202 10717.56612 13977.80683 12220.349 10819.15335 11941.92633 12638.56128 12339.6047 10697.22052 9731.241017 14364.13528 15867.09322 10343.74273 12966.2331 13301.8441 13410.49607 13003.15517 12254.46317 11677.1347 12901.6766 14336.804 11444.38418 16687.21252 12492.01832 13508.47927 17362.66532 15074.87967 15523.03663 11578.92967 17448.07862 11291.01193 10433.9837 12859.69393 12544.14222 14885.93325 9660.829833 10115.364 17455.61047 16190.47407 15611.9203 10020.4767 inosine 128230.5319 195712.3797 203830.0966 183149.5046 195103.7231 199634.9726 194087.7106 82446.2515 74723.58018 88693.9576 203645.6631 182353.0361 188714.2828 166731.5087 180685.9815 189794.5531 181090.6704 172570.1836 182582.0823 196906.9852 174292.4594 141490.6702 134245.4488 136136.5854 91534.78653 118935.69 117419.7948 107473.006 120734.364 105462.5567 129612.3302 101719.9431 195382.8729 227098.8288 214301.965 201056.2498 195285.0735 101449.093 174133.2333 186012.9771 179895.2842 122493.2056 84329.30138 100180.8151 85256.06352 193273.4548 190445.7767 234698.5526 2548156.382 131643.3571 197543.2509 186832.8586 145691.0772 116382.2444 93532.28825 100741.8553 102640.6008 126675.4896 140954.2521 122413.2363 121404.044 128023.7213 123161.26 163194.6155 128789.4648 103202.3588 104141.7316 128643.5521 146498.0954 94112.06448 132101.1938 101976.6881 146162.3022 120411.9483 150800.126 130713.082 137926.9531 92985.10908 94051.78155 95153.71525 101159.3698 83229.8684 97891.24005 84117.46627 85137.6893 95751.8882 86080.69828 103829.7328 108505.7524 92482.23172 96475.18043 96050.08027 117042.9091 80679.77968 84292.93233 87559.25578 75690.1362 97600.17078 89271.81658 89650.61422 86164.87048 99905.96705 99829.56265 99562.8538 Creatinine 3364.20715 9735.66835 11741.2056 12333.69182 10137.4988 10638.38252 9569.992183 5558.465417 1350.089417 3433.385217 10321.03365 11880.68812 10085.91417 10544.18302 9330.92985 9568.218117 10627.71522 11001.63118 10742.63023 11148.7952 11811.33425 9782.578633 10298.63363 9588.570717 3712.59105 4143.283783 3392.647017 2579.5653 4744.44135 3223.6185 3388.807133 3650.633717 9136.408767 10012.6856 12225.13518 10154.09302 10483.3318 3383.89755 9494.245033 10855.85645 11691.90422 5367.965517 2102.0843 2971.407683 1203.087333 8951.033233 8276.3771 9956.319167 9709.984 3770.0087 10936.0694 10323.72338 10484.38117 9704.430033 3345.5111 9471.641717 3072.843033 9652.835317 9777.319967 9272.246067 3507.720383 3345.59925 3026.579517 2831.56885 2969.554033 2749.60465 3175.364233 3344.8848 3238.254333 3579.149533 3373.26325 3682.900683 3370.73255 2745.535967 2366.659633 3232.817967 5064.235967 2945.72475 3197.353283 3185.310317 4780.340983 2797.0993 3963.4339 3625.645617 3086.925417 3061.190667 4345.159917 3062.276617 2975.3517 3145.9608 2868.140467 2855.920333 2974.957667 3421.634483 3365.517267 3157.431 3262.150533 2947.736333 2675.29535 2901.785717 3317.218483 3257.417017 3053.113617 3001.661117 xanthosine 2650.017517 6661.1503 7143.835767 7177.7413 6917.135283 7061.827333 6840.766617 2771.620983 2389.478017 2581.981867 7029.289383 7000.322817 6783.832717 6938.171533 7011.149233 6595.876583 7354.525667 7289.8317 7428.971633 7027.3062 7412.32415 6959.792267 6981.134717 6935.01525 2616.451533 2531.718433 2455.020567 2408.777517 2521.391283 2520.6845 2498.45165 2572.327667 6455.294883 6546.277767 8831.902817 7049.2507 6909.47965 2582.752717 6849.866217 6761.451633 7261.6855 2653.498867 3193.0552 2533.550867 2756.248567 6721.809983 7026.52485 8730.09755 6507.327417 2664.319917 7061.904633 7288.72985 6956.018833 6789.244183 2541.422383 6914.139167 3402.7133 6244.64865 6944.08855 7029.627067 5675.7485 2433.70985 2523.673383 2243.08535 2441.839433 2332.501767 2382.58 2573.49055 3279.874367 2488.711283 2602.702017 2445.4402 2463.086317 2342.948133 2350.701 2549.391733 2732.502533 2405.026967 2385.416367 2480.251667 2515.850917 2412.379167 2428.016333 2431.6979 3058.831467 2259.938633 2405.513667 2218.294133 2449.980667 2332.52525 2414.58535 2372.814733 2372.073767 2543.545367 2397.178333 2467.073117 2604.94405 2421.0716 3219.3099 2579.544083 2438.526333 2370.25325 2448.6245 2366.294917 pyruvate 9031.3107 10018.03077 11079.17872 12316.02493 11953.62737 12610.70875 12034.62692 4872.043633 5416.973817 6872.832367 11671.22003 12312.41553 11983.16013 10015.93582 15905.3777 12764.63322 11386.23813 11637.89195 11734.95802 11716.26522 10650.03052 11398.52517 10857.18243 11982.22357 6848.11925 6614.16495 8555.6009 7932.8129 7882.729233 9064.72475 8755.649917 7061.878083 11271.05388 14803.59183 10543.16757 11495.9966 10691.42917 7510.7621 11365.59703 12669.31273 10756.52098 9514.301083 4660.896167 8232.571967 5195.312783 11851.52525 10246.30813 12244.4105 8577.755267 8634.81725 11746.09825 11520.99995 12222.51938 10159.27997 6717.309433 9790.886233 7411.349283 10372.20558 9473.115783 8436.175783 9374.4734 8249.7178 7321.832033 9703.36695 8551.316417 7826.56245 8757.257817 9044.874667 9508.603383 8109.734217 8577.513933 7504.294467 9242.081183 7439.033 6439.837917 8263.62875 10246.36035 6827.637733 7561.006317 7402.261933 8267.193267 7257.902017 6465.902567 7763.2632 6809.580433 5874.947933 7558.752 6997.424417 7700.003017 7504.989917 8190.95505 7161.932517 12474.57245 6674.602483 6591.44445 6285.205733 6133.5063 6359.947217 5223.73725 5997.926667 4453.506567 6947.026533 6398.882 6718.433617 Creatine 37938.48858 37590.30682 49017.88745 45684.09833 40734.97653 30391.41772 46309.64845 83584.87973 38805.95925 60098.61233 49110.01063 20865.84898 41018.22773 41995.1276 30992.70623 41549.7776 47088.49465 47370.4392 55187.39102 44287.86432 42008.46708 41228.51128 30816.51212 39474.79308 57428.74755 12423.70238 42714.91735 58789.6678 41278.86978 46255.75625 41255.21262 30694.92835 44149.81172 38907.20563 16444.50098 31730.36495 24559.62888 47961.47798 48921.04218 29153.12812 58621.33595 58806.4806 23975.86598 28364.58865 46871.10518 50216.7421 32316.93238 29028.85063 24748.58592 43104.09897 42992.75022 29858.58967 40589.43625 31965.17182 40632.89168 48018.7589 54831.5905 42609.61767 42863.81112 15231.20513 64396.4964 35087.9941 34375.18768 65734.82575 48945.18108 51263.69603 32854.02307 39964.28243 33919.3434 36453.89073 57291.51672 32138.09688 39035.96502 50770.36765 56141.67135 54060.43643 59555.61317 60035.47212 68670.48288 76080.64733 57329.72215 41844.62615 52678.03662 56410.17297 53864.41858 38667.1726 54064.05235 53392.87683 60926.77605 62096.3571 83733.98073 70257.3263 70965.14345 61546.58057 48673.4272 69298.13573 62219.52277 57923.35687 53368.72467 52590.46567 64892.09068 53258.8899 66438.70847 41081.65847 LysoPE(18:2(9Z,12Z)/0:0) 58928.88175 39067.82817 31382.47403 58504.1952 51425.09968 42386.11015 47637.86977 64673.87573 47303.77492 54915.22282 38450.35172 35734.06358 57560.49347 62563.53422 45595.11553 76905.27338 67937.39577 40872.57647 23228.8753 60424.1892 29918.9028 39750.05278 71464.25528 42022.4758 48465.87738 23455.74865 33561.37747 79540.36737 26485.22722 72514.43538 62500.85148 39750.47563 27971.59935 54266.43078 23765.48095 17575.45078 39910.55728 33697.52432 55081.44168 56874.89495 51005.79822 59657.9006 27881.02657 39835.38645 60443.63013 113798.4914 35504.99278 43921.84637 35770.33352 72302.74585 77226.13392 22778.73242 74249.15063 56810.62235 80009.37515 79385.47662 73266.1886 89538.56638 42774.25802 17398.07952 54418.67397 113199.1081 9675.588333 74506.08325 58742.85902 96849.07365 78924.53995 76331.67525 81878.48218 72481.22003 113176.6288 59394.82138 40802.83223 134980.8878 74223.47372 73567.43117 77925.82155 99249.38437 95399.45792 53424.11458 47982.6884 51332.38147 63719.47955 83059.99838 49984.43473 124661.2742 66266.01627 48091.10688 128441.5482 71891.80202 96442.53007 73820.73427 97445.35128 67592.6637 41931.377 72120.98848 77287.06223 112839.3285 48499.02815 48582.11508 117531.6438 63254.48752 61567.54325 43777.03937 Citrate 14164.33697 15394.9701 14823.08587 5877.4879 12335.98167 11180.58082 9570.463967 9389.03905 13342.17623 8168.9346 8664.16435 8961.105517 13815.32733 20055.83763 11241.58832 3621.671717 24824.2243 17506.54477 11502.41823 5128.720183 16390.05537 9880.3102 10433.60758 24006.83062 22057.3745 9290.70395 28372.78578 18353.763 9857.6228 16520.5965 18550.66495 29319.9715 13249.94808 9640.031983 5506.951333 15534.02303 18799.77827 25204.56518 23547.36225 13803.62137 2710.242183 30499.06827 18028.43965 21743.26942 23724.56445 17227.50465 10187.78022 12749.94245 19115.64843 33882.79133 18954.74912 19314.27295 6783.383667 12889.0906 32493.24565 6466.461967 36127.43815 18537.17487 38717.48405 21174.93803 17474.83195 23918.54818 13202.40995 14259.26422 35044.38138 15975.98932 16960.63387 21452.77953 15010.18868 16844.86687 8547.341617 36153.66312 23345.17632 23107.81308 45194.90008 41045.68535 27930.73742 23718.39497 16884.65567 17693.33275 32268.87623 25633.70818 11612.45008 18763.92097 31054.88488 42439.21398 24599.08433 34918.36333 19732.90205 32240.38197 19844.29207 28168.4821 9559.40895 11305.31878 21147.40177 30622.02997 26072.64448 22734.24122 22277.62863 19941.31305 15970.9193 12715.21872 5803.496567 30369.88563 L-Serine 4954.716017 6090.67605 5003.089817 5720.712017 6318.239383 5804.814367 4422.7296 1879.995817 4953.887883 5282.51 8636.1945 4498.7915 6206.2927 4966.52615 6959.078633 7365.333117 3554.532333 6082.123033 6151.937767 6026.7042 12154.65122 6446.652683 8932.390617 7271.449983 5679.332983 9851.028817 5576.54095 4741.845667 11760.61235 4100.31915 6872.551417 7206.17635 13927.52315 7355.6672 10650.43763 10001.98913 6461.496567 5121.912517 12753.11355 10155.22957 8552.530283 4904.0261 9859.457383 7120.677867 3852.878483 5361.67755 10786.73125 7874.54065 5502.015483 3453.61105 12718.85147 5797.9072 7418.909533 12381.41827 7494.56585 10884.9358 7139.87455 6248.189683 14148.72185 20727.13163 10318.77443 4536.090467 10957.22802 11186.58907 9382.268417 8941.756733 11536.5553 16010.76718 10540.43902 2900.098617 8416.7685 5302.462917 16290.75633 4852.816817 2481.487333 4463.220983 3173.406217 4735.049617 3094.80905 3302.70015 4803.71015 5819.924217 7339.5935 4573.378867 5120.862233 2133.908667 3969.643317 6842.827817 2352.66115 4536.092033 3564.312883 6210.9635 7357.836017 3372.74805 4761.034433 3704.384483 2977.339917 2591.3443 4487.1706 2728.173583 2851.3614 2817.036017 3878.08075 7287.316483 L-Glutamine;D-Glutamine;Dehydroalanine;Isoglutamine 2990.875283 4893.777933 1850.4319 1861.350767 3220.002633 3131.963183 2774.263583 2410.847017 2961.355717 3541.94705 2708.248517 1797.725883 2561.231 1414.748433 2740.812967 3707.176933 2269.025817 5330.0738 2426.411817 2977.721867 4828.299117 2638.980483 2578.59225 3737.643317 2917.236317 1833.603867 3640.97765 2270.0093 2155.23515 2088.68995 3057.760067 5153.591017 1801.359533 1335.500917 1343.332217 2578.856117 1250.7087 3320.060633 1852.034567 3298.785233 3596.80205 1242.463983 2549.216617 1211.944933 2826.540383 2208.969583 2708.3281 3918.49615 3275.127283 2480.50245 992.1992333 3248.31385 2658.308833 2306.6696 2344.53685 2105.122633 2202.9393 2376.160283 2248.304367 6525.197383 1975.59045 4812.381033 3311.016583 3714.054833 3372.3304 2142.288183 2019.1414 2683.493983 3262.5912 1575.33085 1734.0581 1981.638317 3960.92325 2751.1597 926.0194 1040.480917 1400.17025 2734.21115 1086.47985 1857.629617 4851.897783 2271.0808 1197.69655 1697.91165 1850.101233 1261.589317 2136.3246 2055.0712 2261.982283 1103.167483 1447.68005 3243.94225 1808.982767 2576.187867 2176.763967 2633.383133 2402.997833 1976.318233 2705.42775 1083.776067 1899.2496 2029.462083 1759.107933 2353.263517 Pseudouridine 22764.3119 13116.05183 21672.4677 28962.78903 23915.27183 24896.41172 21966.44348 31508.7355 19881.522 28746.01315 26403.78737 29241.62422 21336.23227 20781.47043 29020.90303 28043.6125 18111.55878 26726.52858 22610.62747 15850.2081 21632.23155 31163.08282 26376.76255 18170.12342 28135.52812 11114.4909 24820.27283 19033.75947 23540.50517 19631.83938 30702.67375 21734.92363 28883.37833 20193.79603 21540.6391 15407.95147 22535.90983 30004.76255 22266.09902 21982.10112 38473.54302 25044.28038 20446.4507 16226.18625 25081.96243 25195.70102 28533.97793 26141.53282 26603.48785 10705.7603 17649.7218 24223.43227 27544.06715 24299.72833 23431.97927 27605.45118 19827.53667 25279.28833 22990.3775 13243.9529 25532.70422 17030.79197 6594.607867 26915.63367 22652.27547 13768.18025 27247.52278 16849.37943 14457.18013 18770.54647 18291.28443 15315.80297 21603.86595 24904.68567 22869.76278 23590.03182 27088.4603 22716.55572 34607.22848 29170.96335 26458.14 27092.89818 35772.96107 33973.39672 31497.05325 21804.27015 27183.59817 26721.1723 20573.47495 23220.12953 31819.1172 24673.87195 37222.78738 26200.9753 26941.52665 29932.41887 30712.34333 31219.75353 27424.35438 34173.59595 29538.0097 25113.06038 35751.29038 26767.35808 LysoPE(18:1(9Z)/0:0) 23420.65903 18032.98137 12239.52548 17580.23737 22330.77915 17302.67302 21705.1947 30051.55843 19495.87028 29114.3951 15157.09905 16568.99488 21055.62133 27951.84662 16474.03293 25162.77878 26707.05587 17308.71608 10770.214 21558.33077 17770.5681 14031.80567 24295.83753 15347.52765 23754.37237 14522.07517 20096.18895 33059.9136 14392.52107 26135.78158 27272.45763 29048.79537 13599.84302 19962.59367 12969.62907 9016.5135 19550.95905 14223.45658 26047.73252 19147.88525 23246.48503 27256.77083 8303.845233 24251.96922 23765.20615 34594.73677 20117.70363 14337.07313 18954.0552 30793.96398 28970.94515 15433.90957 24183.61957 20287.96117 28166.42925 27807.32263 24635.19987 35480.389 17432.8567 7970.6033 27868.29595 34705.76007 8522.057867 31794.39392 24584.18283 47131.87005 29320.93993 25275.27763 34448.14453 34210.37848 34614.95882 24767.03783 17280.6206 39546.29183 35891.24585 25207.33493 31310.10117 36569.76418 30187.99172 25286.73427 23966.52705 19438.1296 21618.568 37452.25883 18781.89302 47191.8649 23196.64737 23984.35647 66298.92898 27575.61448 38871.11562 26918.34367 45116.48622 24788.73912 17703.06377 27468.83472 26157.28223 41773.20297 15186.23055 18208.10727 65146.85272 30362.14703 32033.79517 14454.07063 L-Tryptophan 30231.90877 28429.88565 23404.88895 37120.27635 30027.50712 29506.18942 29607.8052 30240.67923 38973.72798 41057.46682 31187.93038 31407.46818 31096.895 25235.66657 36872.82537 34522.22225 23778.42485 23807.32035 31400.07353 34341.64043 31502.5394 26950.12843 27325.39907 23294.21963 33593.89312 22938.59758 32717.25385 33613.03727 28827.81072 35896.28057 31413.38923 24241.17523 21551.38167 14834.40172 28731.82845 18524.30778 24506.85275 32532.37283 35789.07382 29903.12045 38572.17635 27368.91493 24357.51227 21758.32133 30637.61322 27125.09875 23993.24283 25109.34295 25273.99842 27043.2663 30689.01863 28399.438 29222.24358 34894.47913 31162.13122 26598.76118 26223.67998 36609.53018 30291.95953 21420.76602 25986.99903 34997.64155 18786.74768 43933.73868 34969.79235 30488.622 27135.0051 20223.6099 32598.53393 25502.19247 40050.42753 23190.6248 27177.30687 34118.80342 24444.90053 30330.15318 36192.87122 32458.74262 40416.37978 40978.23345 38497.02643 31678.42568 34404.59523 34194.75083 37519.00983 36918.90123 34595.6888 24106.1322 29076.7844 37767.29752 32647.44247 33556.19948 37939.29048 35174.73642 26795.70797 30219.9311 32143.38623 38729.14728 42915.09408 39653.7414 36028.45773 50775.4765 47221.09702 37234.96153 N-Acetylneuraminate 18106.5335 21561.70583 29867.5143 7332.8025 15410.13133 22268.94787 14466.33565 8960.051667 10697.83653 5758.326833 12921.45103 17969.70067 16800.22123 19629.15703 12788.72078 7399.601 26638.2365 14631.73883 16743.56235 10882.45477 15011.0905 12061.12733 11209.24617 23686.89762 18860.7277 23551.46775 20051.455 13238.9792 12110.82628 15932.89462 12460.893 18718.10733 16827.5595 17799.20633 16244.06678 20905.85197 20562.08127 12983.72848 14483.58 18354.6805 5740.165833 20660.69683 13176.86387 20766.77565 11136.6654 17436.77905 19007.21718 19515.38237 23310.50533 28329.6301 15838.40282 20959.09983 5878.599667 11571.41135 17356.00192 4878.244167 15800.4605 12072.86367 21892.48145 14335.7115 12013.4675 23186.53313 22929.07667 13407.74417 18032.72527 11946.30158 13232.29643 16707.59675 16305.0735 17241.06182 8547.809467 34523.14333 19943.28427 13682.2915 21376.68433 21532.05238 15426.62893 11170.64783 9541.153017 10138.81072 13040.99673 13172.4915 6818.478217 10723.86685 11718.8535 17873.636 11836.68958 17481.73612 14376.04153 10811.04312 8644.0454 13344.91882 7774.132983 4637.642333 9519.940283 11493.02533 11243.68872 10881.07455 12526.76847 10245.503 6109.242667 11699.69483 3983.1055 11324.02107 Threonic acid 9879.544317 4062.854733 5541.399333 8116.752117 5786.883617 3541.39095 9820.07975 16059.81472 23597.56233 22220.426 11387.2348 8488.160467 12102.6115 14294.28863 19547.32043 16375.46062 14820.88683 9681.701483 19054.62017 22484.11945 14279.38162 19312.51497 14823.84767 9076.670483 15856.05612 15651.17775 15254.37583 29592.68787 48101.7606 8661.466367 42572.6939 18100.06495 15399.58572 8499.029983 9541.0825 12116.22317 7614.436 11237.98127 8732.824017 6057.64145 20352.92265 7324.158233 11724.19528 13026.3344 11603.73148 13238.85297 17769.51957 9150.292283 7026.115783 3598.629317 17716.90987 23517.17447 22679.14483 10675.81692 35465.80258 21416.36467 14218.72217 67450.75075 10962.55277 43556.10675 16156.69225 199167.484 11704.9683 119341.7287 93227.22885 26500.00783 38582.42145 38597.79827 20914.53635 12430.24965 21741.89692 25058.05277 46714.56145 46306.83225 18073.17682 7913.2029 30093.91963 28261.2951 11668.42667 12730.0989 32702.13738 22762.08673 17038.69917 25647.00108 16357.9266 13853.11185 32645.9744 15528.87832 26606.54975 28169.41767 24718.23975 25024.5297 25352.95268 21489.15247 33123.09775 27497.71002 22950.78468 19551.21263 22588.08725 14269.92182 19622.32783 19720.09292 17452.06157 8600.514117 Phenylacetylglutamine 48341.1552 74737.19783 27767.68022 95880.70998 4259.110133 9577.927267 88859.99532 33439.24948 14004.39822 52686.3314 7568.504217 16448.47338 64008.33182 60136.14562 2520.799 72460.61532 7560.5281 130747.6982 26270.51107 19724.1313 23454.28917 35364.47408 29407.4485 17701.93277 40472.51473 27421.85665 30810.65312 38010.85727 72620.3693 36272.84828 19094.30852 134699.1249 95309.15878 93677.39967 4870.85405 194222.748 4996.5724 162835.9801 39894.1504 7618.30485 89913.06595 154758.022 21474.02115 51313.11048 19773.9017 10621.13268 130373.9962 36665.55448 69029.186 36502.02883 77650.69793 49669.04445 8249.405217 59700.0684 29994.29985 41658.94888 34643.98598 27264.51367 37574.61012 14796.80552 48399.81205 16843.22548 30545.84555 54211.89073 52058.67745 40985.09145 20876.07052 132997.2532 52228.33265 4178.251167 32761.02952 56087.96802 50847.43327 38861.33118 39663.33757 28267.712 8152.161567 6041.038783 73686.70272 73424.95788 6271.06035 25773.69487 32786.92615 19466.82218 27094.9889 31663.89283 31926.93988 35093.04422 16159.15615 35864.56788 27556.88255 22332.97257 15833.45033 49188.45027 29714.57983 9465.251267 12405.49117 9240.26935 9551.4679 20804.61075 30503.93835 25224.50047 6361.215267 25395.364 beta hydroxybutyrate 106217.7075 132872.5338 105261.5557 123511.2058 136072.1687 125322.5024 93814.34498 40620.39845 106919.3707 113548.8866 186986.252 97114.05457 135707.0805 107313.8468 153051.7126 159567.7568 74371.44053 127785.26 130607.0635 128299.1809 272543.5493 136651.3845 198374.3551 156644.8797 126297.6847 222716.4161 122546.4873 101635.9682 268247.8124 86489.59097 146393.3246 157812.0567 312122.9669 158224.9069 235821.6716 219530.5047 136495.5152 111011.4288 281078.6424 225392.5728 185096.641 107535.4068 223793.6445 157801.3893 83144.86783 115457.5339 239655.1425 174065.192 121044.5463 74590.32273 281271.4344 124855.7234 161158.8075 272788.2294 165454.011 241144.0076 156291.7809 134095.7869 312893.6181 468058.8474 220523.7446 96923.50708 247439.7684 240572.6585 207915.913 199288.7829 258635.2521 358490.2302 230066.263 61725.62283 183138.3618 116469.9013 361775.4226 105462.3141 53711.74743 92287.57817 67608.69163 100367.0224 66584.52583 71914.67447 104575.0795 126592.4134 163291.0476 99711.74908 109747.4169 46151.18215 85118.96107 146363.4723 50285.33133 96134.60415 74710.59993 134390.6542 160158.0133 71681.00452 101957.0073 80361.2236 63535.66115 55180.57678 95433.40662 58482.83603 61659.5989 59789.1478 82850.72523 157724.6127 hypoxanthine 6021.576067 4182.5601 5278.3515 6738.873083 4817.110117 4223.0549 5776.609167 4730.678483 6535.362783 9660.324817 4959.785333 4376.094333 6145.597983 6256.586217 5736.981083 5007.302983 5655.4449 4055.3653 5679.382033 5859.394717 7206.2737 8289.653633 7790.747867 5698.307833 7399.07165 4942.094367 6190.284583 9328.112367 10009.87217 7920.271 6359.05685 4929.07445 6180.421633 5997.838933 6468.64455 4789.264967 4453.37995 6565.235667 6817.781083 6316.2695 8361.404433 5898.465467 6841.9766 5401.460433 8248.956183 4279.618867 6142.12445 4798.2168 6006.617267 6117.472017 8369.487617 8812.064733 6142.6767 4788.356333 9730.3838 9058.142517 6432.639 8252.35765 7514.706933 8615.826667 9431.267483 4709.588167 4415.275017 6394.514033 5947.766033 3437.547017 4623.927 8263.89875 4312.39075 5482.827367 4948.3873 2964.020317 6214.38155 9355.946633 7258.009933 8423.314733 8635.404533 6834.73975 11820.36105 8457.57035 7783.015533 8750.32185 10020.39487 8405.975433 13179.89205 5833.5442 8970.1254 7707.352417 8017.07485 9194.964167 10419.52155 9119.096083 10513.01697 7958.59245 10196.79215 8476.472733 10913.31617 9977.182767 7171.068483 8625.817333 7969.350533 10891.81345 9069.389867 6901.905883 indole-lactic acid 16350.43723 55708.67763 2982.008333 30759.22283 11930.6299 676.1016667 126798.4809 6656.73215 1966.952883 23764.98175 2890.291367 175.7188333 58467.43412 43029.32257 664.5489833 40551.70757 817.2848333 126368.9202 23133.78603 589.8325167 20922.01973 16620.33565 11998.07398 18881.87212 5222.435467 43.7559 16405.13242 4503.309717 43464.55073 5354.818017 22051.85087 28756.72317 67496.46732 226782.7375 145.4464167 180177.8204 690.9872 82856.83967 13339.69137 3863.97985 60943.72677 98354.26985 6778.152967 25407.21447 9220.973533 5888.448983 119610.7734 49569.35402 52085.37655 18119.50742 53632.15465 44030.04388 1574.129967 86793.50867 27662.10285 28132.16722 15729.59872 13143.09893 16880.19058 243.5638333 28372.00897 2427.394817 7223.884367 26447.49152 51326.97787 24016.89025 1283.764283 85725.5619 24901.3824 115.44315 19467.01133 21092.67272 39368.5494 7109.710883 43567.35803 43065.04847 1922.950167 1653.224533 18952.04082 45253.18498 444.6810167 1859.789433 7325.3183 12813.83782 36641.25468 14968.21025 19226.50778 22749.8787 2733.31705 5447.288933 10297.63853 2626.426817 1617.913767 8184.9559 12150.98277 5523.413017 1631.945883 682.7522167 2450.751433 34256.59848 7249.1204 6048.1078 6339.708833 4057.128817 taurine 886.9559333 1327.834833 472.4386667 1694.4965 88.316 157.5254833 1433.4059 605.3963667 271.5228 977.8854833 157.6998833 290.5148 1107.748517 1097.012933 76.86891667 1338.5995 144.8323167 2095.143667 492.6042333 362.4315 504.9015167 720.2706 641.02565 342.92695 686.9988833 438.3213 579.9978333 670.1138 1276.979917 614.7635167 317.3492167 2296.175967 1527.261183 1597.316517 179.0737 3725.686333 95.94233333 2191.082 840.6949667 157.2388333 1510.655517 2561.162333 474.4298167 979.9942167 385.0539 180.0175833 2195.73265 670.3898 1167.151667 635.5508333 1373.161917 882.62815 201.4602667 1069.726567 516.3361833 794.3459167 653.1639167 515.2505 700.5320167 597.4695667 859.7737167 268.4936 560.69525 960.2018833 935.0938333 673.3882833 365.85725 2484.226617 979.0003167 82.81216667 584.8024 994.3196 943.8563667 823.3915167 801.953 488.5856333 214.59145 182.2041333 1360.079633 1241.069117 267.175 513.3808 618.1254833 353.1928 522.5760333 598.3577667 570.7646667 523.4006667 345.9326667 755.8442667 545.1256333 482.0257333 314.5448333 973.4110333 588.7865 201.73385 298.6951167 230.0652167 192.5931833 455.86495 553.1778333 455.5168 133.9288333 622.0869833 lactate 1886.320067 1074.474383 1030.993167 1724.159467 1152.6751 1253.061817 1212.781217 1279.511 1490.705083 1519.806117 1244.474333 1043.5195 1472.63315 976.46665 1550.551567 1242.911267 905.0592333 1446.303233 1440.125683 2055.86705 1941.587867 1891.490117 1439.79185 1044.965517 1399.68565 1065.624517 1302.96995 1709.308283 1399.560333 1197.382167 1568.278617 1608.185317 2000.5579 1220.894283 1950.9842 1295.893183 1118.002633 1339.2104 1698.1789 1370.1465 2300.170283 1343.533567 1291.724183 1299.865383 1173.081883 1227.306417 1225.700633 1290.7239 1333.215767 1513.5724 2223.216683 1364.4011 1409.6775 2020.90565 1202.659767 1755.163417 1847.3789 1154.047217 1624.6348 2050.42875 1712.113017 1162.980383 1316.65185 1995.987583 1566.608467 1967.224467 1813.709517 1515.290333 2081.912817 1484.221717 2188.86635 1361.15645 1729.810583 1388.96855 995.95325 898.8605833 1223.575817 1277.15575 1492.2756 1469.6614 1977.6106 1286.561267 1499.787117 1503.681633 1384.092433 1495.022517 1347.51295 1228.59525 1393.3217 1232.4111 1610.024633 1424.6246 1510.007483 1519.482967 1352.906517 1223.296567 1082.0905 1333.798317 1294.200367 1351.768867 1404.4503 1323.328467 1753.76355 1280.99535 glycine 5504.093183 7250.90035 3469.825317 11121.57175 11418.7364 8842.485 6358.099483 2460.274867 2913.721967 2776.740733 5795.738117 4150.79105 5223.63375 4065.11895 3941.983567 3965.896067 13444.60775 19744.73725 11264.2395 10495.3325 17780.9713 9934.962033 11418.10682 15213.11327 11116.8441 13639.53287 5689.99785 10157.39308 6594.468217 10548.22995 4110.830617 8048.657967 5741.0349 7249.739 4834.3709 5659.489683 6586.8449 6832.534133 15740.2513 20030.02645 7917.36935 7777.407333 3233.7515 10153.3045 4034.656083 10827.70548 11835.31353 7869.956883 6449.413417 15146.53322 8175.7488 22273.68357 4694.717433 56402.61715 14152.92645 16391.8245 11802.5663 4657.184467 9927.626283 25702.83455 12363.11657 3493.812867 14546.0993 4531.70245 8886.7263 25705.49667 20992.20792 14071.76148 5070.170217 4871.634567 5141.619883 14684.2615 15387.77753 6139.851133 8017.95345 8436.675583 5418.827967 3849.310833 9841.578317 5107.821667 8499.901983 6417.39085 4105.611517 5767.175067 6478.0186 11055.19075 4993.133817 8513.0298 5994.186067 5875.441567 4672.660067 9073.932583 6708.452067 11475.25575 10097.44938 8612.491117 8166.601533 8558.811133 16562.67798 6049.794133 12697.05427 4494.802983 7084.7832 10747.74523 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z Retention Time KEGG ID PubChem ID aspartate 132.0284 10.19 C00049 5960   LysoPE(0:0/20:3(5Z,8Z,11Z)) 504.3076 5.73 C04438 53480934   7-Methylguanine 146.0300 7.76 C02242 135398679   LysoPC(16:1(9Z)/0:0) 492.3266 5.72 C04102 24779461   inosine 249.0500 5.02 C00294 135398641   Creatinine 131.0880 5.23 C00791 588   xanthosine 302.1080 5.88 C01762 64959  pyruvate 87.0000 5.05 C00022 107735   Creatine 131.0815 10.08 C00300 586   LysoPE(18:2(9Z,12Z)/0:0) 476.2797 5.81 C21484 52925130   Citrate 191.0191 7.72 C00158 31348  L-Serine 104.0420 5.27 C00065 5951   L-Glutamine;D-Glutamine;Dehydroalanine;Isoglutamine 129.0545 5.37 C00064 5961   Pseudouridine 243.0621 6.7 C02067 15047  LysoPE(18:1(9Z)/0:0) 478.2929 5.78 C18321 9547071   L-Tryptophan 203.0815 7.52 C00078 6305   N-Acetylneuraminate 291.0834 9.29 C00270 439197  Threonic acid 135.0311 6.67 C01620 151152   Phenylacetylglutamine 263.1040 5.63 C04148 92258   beta hydroxybutyrate 103.0391 5.27 C06143 3541112   hypoxanthine 117.0184 5.46 C00262 135398638   indole-lactic acid 42 3.07 C06059 53700591   taurine 124.0064 8.63 C00245 1123   lactate 89.0221 8.8 C00186 91435  glycine 74.0232 7.56 C00037 750  METABOLITES_END #END